General Information of the Compound
| Compound ID |
CP0922798
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| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-[[2-[4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]oxymethyl]triazol-1-yl]acetyl]amino]propanoylamino]-4-amino-4-oxobutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C169H266N42O54
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| Molecular Weight |
3750.227
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| Canonical SMILES |
C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3cn(CC(=O)NCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)nn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
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| InChI |
InChI=1S/C169H266N42O54/c1-21-84(13)135(161(261)193-102(39-49-133(236)237)145(245)189-101(38-48-132(234)235)148(248)203-113(74-212)158(258)192-97(34-44-122(174)221)146(246)200-111(69-125(177)224)152(252)190-96(33-43-121(173)220)142(242)185-94(31-41-119(171)218)140(240)187-98(35-45-129(228)229)143(243)184-93(25-23-24-59-170)139(239)199-110(68-124(176)223)153(253)191-99(36-46-130(230)231)144(244)186-95(32-42-120(172)219)141(241)188-100(37-47-131(232)233)147(247)195-104(62-80(5)6)149(249)194-103(138(179)238)61-79(3)4)206-155(255)105(63-81(7)8)196-159(259)114(75-213)204-150(250)108(66-88-71-180-78-182-88)202-162(262)136(85(14)22-2)207-156(256)106(64-82(9)10)197-160(260)115(76-214)205-163(263)137(86(15)215)208-157(257)107(65-87-26-28-90(216)29-27-87)198-154(254)112(70-126(178)225)201-151(251)109(67-123(175)222)183-127(226)53-60-181-128(227)73-211-72-89(209-210-211)77-265-164(264)169-56-50-91(83(11)12)134(169)92-30-40-117-166(18)54-52-118(217)165(16,17)116(166)51-55-168(117,20)167(92,19)57-58-169/h26-29,71-72,78-82,84-86,91-118,134-137,212-217H,11,21-25,30-70,73-77,170H2,1-10,12-20H3,(H2,171,218)(H2,172,219)(H2,173,220)(H2,174,221)(H2,175,222)(H2,176,223)(H2,177,224)(H2,178,225)(H2,179,238)(H,180,182)(H,181,227)(H,183,226)(H,184,243)(H,185,242)(H,186,244)(H,187,240)(H,188,241)(H,189,245)(H,190,252)(H,191,253)(H,192,258)(H,193,261)(H,194,249)(H,195,247)(H,196,259)(H,197,260)(H,198,254)(H,199,239)(H,200,246)(H,201,251)(H,202,262)(H,203,248)(H,204,250)(H,205,263)(H,206,255)(H,207,256)(H,208,257)(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H,236,237)/t84-,85-,86+,91-,92+,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117+,118-,134+,135-,136-,137-,166-,167+,168+,169-/m0/s1
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| InChIKey |
FJUWRLLLLGXJSJ-XZGHGWGCSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound